fullerene and [La(H2O)9]3+ cations. We also compare the latter interactions with those between [La(H2O)9]3+cation and benzene molecules and/or it's derivatives including electron donating and electron withdrawing substituents.Calculations were performed using the GAUSSIAN 09 program. The AIM2000 package was used to obtain the bond properties . NBO analyses were also carried out with the internal module GAUSSIAN 09.The performance of six density functionals(BP86, B971, MPWB95, PBE, PBEKCIS, M06), with def2-TZVP basis set illustrated by computing binding energies of the interactions between [La(H2O)9]3+cation and benzene molecules and/or it's derivatives s, demonstrates that M06 and B97-1 functionals provide energies similar to that obtained at the MP2 level for present study.The optimized structures of La(H2O)9... -system]3+ complexes ( R= F, CL, Br , Me an -system= Benzen and fulleren ) at M06/ def2-TZVP shown in Fig. 1. The result showed that -systems studied here, the fullerene molecule has a stronger bonding interaction with the [La(H2O)9]3+ [1-3] .
